(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid

C14H23NO3 — CID 6439703

IUPAC(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
SMILESCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIInChI=1S/C14H23NO3/c1-4-5-6-7-8-11(13(17)18)15-12(16)10-9-14(10,2)3/h8,10H,4-7,9H2,1-3H3,(H,15,16)(H,17,18)/b11-8-
InChIKeyWIESNNVNXBYTFK-FLIBITNWSA-N
MW253.34 g/mol
LogP2.70
Rot. Bonds7

About (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid

(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid (PubChem CID 6439703) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
PubChem CID6439703
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
SMILESCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIInChI=1S/C14H23NO3/c1-4-5-6-7-8-11(13(17)18)15-12(16)10-9-14(10,2)3/h8,10H,4-7,9H2,1-3H3,(H,15,16)(H,17,18)/b11-8-
InChIKeyWIESNNVNXBYTFK-FLIBITNWSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid
CID 54023373
sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate
CID 23697009
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid
CID 67919647
(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid
CID 88509511
(E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
CID 19878114
sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride
CID 173371665
(E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid
CID 139025887
(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid
CID 19878168
(Z)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid
CID 67919547
(E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
CID 95566212
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid
CID 54090641
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid
CID 54475219

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid?
The IUPAC name of (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid (CID 6439703) is (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid.
What is the SMILES notation for (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid?
The canonical SMILES for (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid is CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O.
What is the InChIKey of (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid?
The InChIKey is WIESNNVNXBYTFK-FLIBITNWSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-5-6-7-8-11(13(17)18)15-12(16)10-9-14(10,2)3/h8,10H,4-7,9H2,1-3H3,(H,15,16)(H,17,18)/b11-8-.
What are the key properties of (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid?
(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid is sourced from PubChem (CID 6439703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).